Molecule FYI-1006159

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A

Molecule Summary:

ID: FYI-1006159
Names:
InChIKey: LDVGPLBIEHGPRI-UHFFFAOYSA-N
SMILES: COc1ccc(CC(=O)OCCC(C)C)cc1

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006159 Edit

Molecule Structure InChIKey: LDVGPLBIEHGPRI-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(CC(=O)OCCC(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006159
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006159-3D
FYIcenter.com

 37 37  0     0  0  0  0  0  0999 V2000
    2.1129   -0.4080   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.3870    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    0.1627    0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    0.1608    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.2784   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.0603    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    1.6723    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.5681    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.7342   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.4944   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1779   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.4363    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    0.6645   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.2145    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.8865   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -0.0531    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672    1.3707    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -0.0740   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.3596   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.1853   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.4253    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.1424    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    2.0148    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    1.9628    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    2.2140   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.2966    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -0.3187    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -1.6531    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.8112   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.2736   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -2.3430    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    1.4026   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.9498    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.8094   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0651    1.3779    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    1.4032   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    2.2532    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
$$$$

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2023-12-08, 1602👍, 0💬